2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C27H25ClF6N6O4 — CID 46207906

IUPAC2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(O)C(F)(F)F)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C27H25ClF6N6O4/c28-17-3-1-2-15(12-17)16-6-7-40(14-16)25-37-21(26(29,30)31)20(44-25)23(42)36-18-4-5-19(35-13-18)38-8-10-39(11-9-38)24(43)22(41)27(32,33)34/h1-5,12-13,16,22,41H,6-11,14H2,(H,36,42)
InChIKeyONHOWYKIFZXHQU-UHFFFAOYSA-N
MW646.98 g/mol
LogP4.56
Rot. Bonds6

About 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46207906) has the molecular formula C27H25ClF6N6O4 and a molecular weight of 646.98 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46207906
Molecular FormulaC27H25ClF6N6O4
Molecular Weight646.98 g/mol
Exact Mass646.15
IUPAC Name2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(O)C(F)(F)F)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C27H25ClF6N6O4/c28-17-3-1-2-15(12-17)16-6-7-40(14-16)25-37-21(26(29,30)31)20(44-25)23(42)36-18-4-5-19(35-13-18)38-8-10-39(11-9-38)24(43)22(41)27(32,33)34/h1-5,12-13,16,22,41H,6-11,14H2,(H,36,42)
InChIKeyONHOWYKIFZXHQU-UHFFFAOYSA-N
XLogP4.56
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.98
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46207906) is 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C(O)C(F)(F)F)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F.
What is the InChIKey of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is ONHOWYKIFZXHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N6O4/c28-17-3-1-2-15(12-17)16-6-7-40(14-16)25-37-21(26(29,30)31)20(44-25)23(42)36-18-4-5-19(35-13-18)38-8-10-39(11-9-38)24(43)22(41)27(32,33)34/h1-5,12-13,16,22,41H,6-11,14H2,(H,36,42).
What are the key properties of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 646.98 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46207906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).